4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile

C53H33F3N4 — CID 162609084

IUPAC4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccccc1-c1ccc2c3ccccc3n(-c3cc(C#N)cc(-n4c5ccccc5c5ccc(-c6ccccc6C)cc54)c3-c3ccc(C(F)(F)F)cc3C#N)c2c1
InChIInChI=1S/C53H33F3N4/c1-32-11-3-5-13-39(32)35-19-22-44-42-15-7-9-17-46(42)59(48(44)28-35)50-25-34(30-57)26-51(52(50)41-24-21-38(53(54,55)56)27-37(41)31-58)60-47-18-10-8-16-43(47)45-23-20-36(29-49(45)60)40-14-6-4-12-33(40)2/h3-29H,1-2H3
InChIKeySMMXBPFMHDBDJA-UHFFFAOYSA-N
MW782.87 g/mol
LogP14.26
Rot. Bonds5

About 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile

4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 162609084) has the molecular formula C53H33F3N4 and a molecular weight of 782.87 g/mol. Its IUPAC name is 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
PubChem CID162609084
Molecular FormulaC53H33F3N4
Molecular Weight782.87 g/mol
Exact Mass782.27
IUPAC Name4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1ccccc1-c1ccc2c3ccccc3n(-c3cc(C#N)cc(-n4c5ccccc5c5ccc(-c6ccccc6C)cc54)c3-c3ccc(C(F)(F)F)cc3C#N)c2c1
InChIInChI=1S/C53H33F3N4/c1-32-11-3-5-13-39(32)35-19-22-44-42-15-7-9-17-46(42)59(48(44)28-35)50-25-34(30-57)26-51(52(50)41-24-21-38(53(54,55)56)27-37(41)31-58)60-47-18-10-8-16-43(47)45-23-20-36(29-49(45)60)40-14-6-4-12-33(40)2/h3-29H,1-2H3
InChIKeySMMXBPFMHDBDJA-UHFFFAOYSA-N
XLogP14.26
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.87
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386806
3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153303084
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 153302899
3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302790
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 147689508
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 162609082
3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 138567372
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 146519834
3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile
CID 146519828
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134473623
3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[2-methyl-7-(trifluoromethyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile;3-(3-methylcarbazol-9-yl)-4-pyridin-4-yl-5-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 160699124
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 134300544

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile (CID 162609084) is 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile is Cc1ccccc1-c1ccc2c3ccccc3n(-c3cc(C#N)cc(-n4c5ccccc5c5ccc(-c6ccccc6C)cc54)c3-c3ccc(C(F)(F)F)cc3C#N)c2c1.
What is the InChIKey of 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is SMMXBPFMHDBDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33F3N4/c1-32-11-3-5-13-39(32)35-19-22-44-42-15-7-9-17-46(42)59(48(44)28-35)50-25-34(30-57)26-51(52(50)41-24-21-38(53(54,55)56)27-37(41)31-58)60-47-18-10-8-16-43(47)45-23-20-36(29-49(45)60)40-14-6-4-12-33(40)2/h3-29H,1-2H3.
What are the key properties of 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile?
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 782.87 g/mol, XLogP of 14.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 162609084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).